GENERAL INFO

Title: 000014138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.174576758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0397 3.6648 -0.0080 3.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3964 -98.9588 -104.3886 -12.8068 -0.0885 -0.2701

JOB |

Energies

Energy Value Units
SCF Done: -770.174558449 Eh
Zero-point correction 0.310795 Eh
Thermal correction to Energy 0.329435 Eh
Thermal correction to Enthalpy 0.330379 Eh
Thermal correction to Gibbs Free Energy 0.260828 Eh
Sum of electronic and zero-point Energies -769.863764 Eh
Sum of electronic and thermal Energies -769.845124 Eh
Sum of electronic and thermal Enthalpies -769.844180 Eh
Sum of electronic and thermal Free Energies -769.913731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0335 -3.6654 0.0920 3.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9006 -99.2137 -104.3729 13.7976 -0.2767 -0.4033

Report data Creative Commons License
This HTML file Creative Commons License